3-[[(2S)-2-(4-methoxyphenyl)-2-[1-(3-pyridin-3-ylpropanoyl)piperidin-4-yl]acetyl]amino]propanoic acid

C25H31N3O5 — CID 175081327

IUPAC3-[[(2S)-2-(4-methoxyphenyl)-2-[1-(3-pyridin-3-ylpropanoyl)piperidin-4-yl]acetyl]amino]propanoic acid
SMILESCOc1ccc([C@@H](C(=O)NCCC(=O)O)C2CCN(C(=O)CCc3cccnc3)CC2)cc1
InChIInChI=1S/C25H31N3O5/c1-33-21-7-5-19(6-8-21)24(25(32)27-14-10-23(30)31)20-11-15-28(16-12-20)22(29)9-4-18-3-2-13-26-17-18/h2-3,5-8,13,17,20,24H,4,9-12,14-16H2,1H3,(H,27,32)(H,30,31)/t24-/m1/s1
InChIKeyUMMODUAPFXLXAL-XMMPIXPASA-N
MW453.54 g/mol
LogP2.64
Rot. Bonds10

About 3-[[(2S)-2-(4-methoxyphenyl)-2-[1-(3-pyridin-3-ylpropanoyl)piperidin-4-yl]acetyl]amino]propanoic acid

3-[[(2S)-2-(4-methoxyphenyl)-2-[1-(3-pyridin-3-ylpropanoyl)piperidin-4-yl]acetyl]amino]propanoic acid (PubChem CID 175081327) has the molecular formula C25H31N3O5 and a molecular weight of 453.54 g/mol. Its IUPAC name is 3-[[(2S)-2-(4-methoxyphenyl)-2-[1-(3-pyridin-3-ylpropanoyl)piperidin-4-yl]acetyl]amino]propanoic acid.

Molecular Properties

Compound Name3-[[(2S)-2-(4-methoxyphenyl)-2-[1-(3-pyridin-3-ylpropanoyl)piperidin-4-yl]acetyl]amino]propanoic acid
PubChem CID175081327
Molecular FormulaC25H31N3O5
Molecular Weight453.54 g/mol
Exact Mass453.23
IUPAC Name3-[[(2S)-2-(4-methoxyphenyl)-2-[1-(3-pyridin-3-ylpropanoyl)piperidin-4-yl]acetyl]amino]propanoic acid
SMILESCOc1ccc([C@@H](C(=O)NCCC(=O)O)C2CCN(C(=O)CCc3cccnc3)CC2)cc1
InChIInChI=1S/C25H31N3O5/c1-33-21-7-5-19(6-8-21)24(25(32)27-14-10-23(30)31)20-11-15-28(16-12-20)22(29)9-4-18-3-2-13-26-17-18/h2-3,5-8,13,17,20,24H,4,9-12,14-16H2,1H3,(H,27,32)(H,30,31)/t24-/m1/s1
InChIKeyUMMODUAPFXLXAL-XMMPIXPASA-N
XLogP2.64
TPSA108.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.54
LogP ≤ 52.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

3-[[(2S)-2-(4-methoxyphenyl)-2-[1-(3-pyrimidin-2-ylpropanoyl)piperidin-4-yl]acetyl]amino]propanoic acid
CID 175079724
3-[[(2S)-2-(4-phenylmethoxyphenyl)-2-[1-[3-(4-pyridin-4-ylphenyl)propanoyl]piperidin-4-yl]acetyl]amino]propanoic acid
CID 175076782
(2R)-2-cyclohexyl-2-phenyl-N-[1-(3-pyridin-3-ylpropanoyl)piperidin-4-yl]acetamide
CID 92852526
N-[1-[3-(4-methoxyphenyl)propanoyl]piperidin-4-yl]pyridine-3-carboxamide
CID 47836676
1-[4-(methylamino)piperidin-1-yl]-3-pyridin-3-ylpropan-1-one
CID 175657779
1-[3-[(4-methoxyphenoxy)methyl]piperidin-1-yl]-3-pyridin-3-ylpropan-1-one
CID 70742706
1-(4-hydroxy-3,3-dimethylpiperidin-1-yl)-3-pyridin-3-ylpropan-1-one
CID 115276545
N-[1-[3-(3-methoxyphenyl)propanoyl]piperidin-4-yl]pyridine-3-carboxamide
CID 47836658
3-(3,5-dimethoxyphenyl)-1-[4-(pyridin-3-ylmethyl)piperazin-1-yl]propan-1-one
CID 134033185
4-methoxy-N-[2-(3-methoxypropylamino)-2-oxo-1-[1-(3-phenylpropanoyl)piperidin-4-yl]ethyl]benzamide
CID 46019541
1-[(2R)-2-(4-methoxyphenyl)piperazin-1-yl]-3-pyridin-3-ylpropan-1-one
CID 124958227
1-[4-[hydroxy-(1-methylimidazol-2-yl)methyl]piperidin-1-yl]-3-pyridin-3-ylpropan-1-one
CID 90648390

Frequently Asked Questions

What is the IUPAC name of 3-[[(2S)-2-(4-methoxyphenyl)-2-[1-(3-pyridin-3-ylpropanoyl)piperidin-4-yl]acetyl]amino]propanoic acid?
The IUPAC name of 3-[[(2S)-2-(4-methoxyphenyl)-2-[1-(3-pyridin-3-ylpropanoyl)piperidin-4-yl]acetyl]amino]propanoic acid (CID 175081327) is 3-[[(2S)-2-(4-methoxyphenyl)-2-[1-(3-pyridin-3-ylpropanoyl)piperidin-4-yl]acetyl]amino]propanoic acid.
What is the SMILES notation for 3-[[(2S)-2-(4-methoxyphenyl)-2-[1-(3-pyridin-3-ylpropanoyl)piperidin-4-yl]acetyl]amino]propanoic acid?
The canonical SMILES for 3-[[(2S)-2-(4-methoxyphenyl)-2-[1-(3-pyridin-3-ylpropanoyl)piperidin-4-yl]acetyl]amino]propanoic acid is COc1ccc([C@@H](C(=O)NCCC(=O)O)C2CCN(C(=O)CCc3cccnc3)CC2)cc1.
What is the InChIKey of 3-[[(2S)-2-(4-methoxyphenyl)-2-[1-(3-pyridin-3-ylpropanoyl)piperidin-4-yl]acetyl]amino]propanoic acid?
The InChIKey is UMMODUAPFXLXAL-XMMPIXPASA-N. The full InChI is InChI=1S/C25H31N3O5/c1-33-21-7-5-19(6-8-21)24(25(32)27-14-10-23(30)31)20-11-15-28(16-12-20)22(29)9-4-18-3-2-13-26-17-18/h2-3,5-8,13,17,20,24H,4,9-12,14-16H2,1H3,(H,27,32)(H,30,31)/t24-/m1/s1.
What are the key properties of 3-[[(2S)-2-(4-methoxyphenyl)-2-[1-(3-pyridin-3-ylpropanoyl)piperidin-4-yl]acetyl]amino]propanoic acid?
3-[[(2S)-2-(4-methoxyphenyl)-2-[1-(3-pyridin-3-ylpropanoyl)piperidin-4-yl]acetyl]amino]propanoic acid has a molecular weight of 453.54 g/mol, XLogP of 2.64, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(2S)-2-(4-methoxyphenyl)-2-[1-(3-pyridin-3-ylpropanoyl)piperidin-4-yl]acetyl]amino]propanoic acid is sourced from PubChem (CID 175081327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).